[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate

C21H21NO5 — CID 6711691

IUPAC[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
SMILESO=C1C[C@@H]2C(COC(=O)c3ccccc3)N(OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C21H21NO5/c23-20-11-17-18(14-25-21(24)16-9-5-2-6-10-16)22(12-19(17)27-20)26-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2/t17-,18?,19+/m1/s1
InChIKeyZKFVANLSBTUPBA-KGNCLDLBSA-N
MW367.40 g/mol
LogP2.59
Rot. Bonds6

About [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate

[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate (PubChem CID 6711691) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
PubChem CID6711691
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate
SMILESO=C1C[C@@H]2C(COC(=O)c3ccccc3)N(OCc3ccccc3)C[C@@H]2O1
InChIInChI=1S/C21H21NO5/c23-20-11-17-18(14-25-21(24)16-9-5-2-6-10-16)22(12-19(17)27-20)26-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2/t17-,18?,19+/m1/s1
InChIKeyZKFVANLSBTUPBA-KGNCLDLBSA-N
XLogP2.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The IUPAC name of [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate (CID 6711691) is [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate.
What is the SMILES notation for [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The canonical SMILES for [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate is O=C1C[C@@H]2C(COC(=O)c3ccccc3)N(OCc3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
The InChIKey is ZKFVANLSBTUPBA-KGNCLDLBSA-N. The full InChI is InChI=1S/C21H21NO5/c23-20-11-17-18(14-25-21(24)16-9-5-2-6-10-16)22(12-19(17)27-20)26-13-15-7-3-1-4-8-15/h1-10,17-19H,11-14H2/t17-,18?,19+/m1/s1.
What are the key properties of [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate?
[(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate has a molecular weight of 367.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-2-oxo-5-phenylmethoxy-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-4-yl]methyl benzoate is sourced from PubChem (CID 6711691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).